Molecular Dynamics of Fluids: The Gaussian Overlap Model

Computer simulation results are reported for model Gaussian overlap molecules with orientation independent well depths (GOCE systems) at different anisotropies. A procedure is developed for the comparison of the thermodynamics of these systems with equivalent 12‐6 site‐site systems. Comparison of thermodynamic properties of prolate systems with those for site‐site diatomics showed good agreement, especially at low anisotropies. The structures of these two systems indicated that relative molecular orientations around the T shape are more favored for site‐site diatomics than in the GOCE case. The thermodynamics of the oblate benzene‐like GOCE system (K = 0.50) were studied and results were obtained that do not agree well with the experimental data for liquid benzene. Comparison of the structure of this GOCE system with recent simulations using a six‐centered site‐site potential for benzene showed that the GOCE fluid is less structured than the site‐site model.